2-fluoro-3-formyl-4-methoxybenzonitrile

C9H6FNO2 — CID 131267747

IUPAC2-fluoro-3-formyl-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)c(F)c1C=O
InChIInChI=1S/C9H6FNO2/c1-13-8-3-2-6(4-11)9(10)7(8)5-12/h2-3,5H,1H3
InChIKeyDAWUGWMNPVLHNS-UHFFFAOYSA-N
MW179.15 g/mol
LogP1.52
Rot. Bonds2

About 2-fluoro-3-formyl-4-methoxybenzonitrile

2-fluoro-3-formyl-4-methoxybenzonitrile (PubChem CID 131267747) has the molecular formula C9H6FNO2 and a molecular weight of 179.15 g/mol. Its IUPAC name is 2-fluoro-3-formyl-4-methoxybenzonitrile.

Molecular Properties

Compound Name2-fluoro-3-formyl-4-methoxybenzonitrile
PubChem CID131267747
Molecular FormulaC9H6FNO2
Molecular Weight179.15 g/mol
Exact Mass179.04
IUPAC Name2-fluoro-3-formyl-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)c(F)c1C=O
InChIInChI=1S/C9H6FNO2/c1-13-8-3-2-6(4-11)9(10)7(8)5-12/h2-3,5H,1H3
InChIKeyDAWUGWMNPVLHNS-UHFFFAOYSA-N
XLogP1.52
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.15
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-formyl-3-methoxybenzonitrile
CID 122401577
N-[(6-cyano-2-fluoro-3-methoxyphenyl)methyl]formamide
CID 135369624
2-fluoro-3-iodo-4-methoxybenzonitrile
CID 131285926
3-(aminomethyl)-2-fluoro-4-methoxybenzonitrile
CID 154659665
3-cyano-2-formyl-6-methoxybenzamide
CID 171013227
2-fluoro-6-methoxy-3-nitrobenzaldehyde
CID 138561888
3-cyano-2-fluoro-6-methoxybenzoyl chloride
CID 171022041
1-formyl-6,7-dimethoxynaphthalene-2-carbonitrile
CID 130385244
3,4-diformyl-2-methoxybenzonitrile
CID 171028234
(E)-3-(2-fluoro-3-formyl-4-methoxyphenyl)prop-2-enoic acid
CID 171009977
2,4-difluoro-3-methoxybenzonitrile
CID 3862763
2,3,4-trifluoro-6-methoxybenzaldehyde
CID 105443995

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-formyl-4-methoxybenzonitrile?
The IUPAC name of 2-fluoro-3-formyl-4-methoxybenzonitrile (CID 131267747) is 2-fluoro-3-formyl-4-methoxybenzonitrile.
What is the SMILES notation for 2-fluoro-3-formyl-4-methoxybenzonitrile?
The canonical SMILES for 2-fluoro-3-formyl-4-methoxybenzonitrile is COc1ccc(C#N)c(F)c1C=O.
What is the InChIKey of 2-fluoro-3-formyl-4-methoxybenzonitrile?
The InChIKey is DAWUGWMNPVLHNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6FNO2/c1-13-8-3-2-6(4-11)9(10)7(8)5-12/h2-3,5H,1H3.
What are the key properties of 2-fluoro-3-formyl-4-methoxybenzonitrile?
2-fluoro-3-formyl-4-methoxybenzonitrile has a molecular weight of 179.15 g/mol, XLogP of 1.52, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-formyl-4-methoxybenzonitrile is sourced from PubChem (CID 131267747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).